2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

C30H36BrNO9 — CID 134378247

About 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (PubChem CID 134378247) has the molecular formula C30H36BrNO9 and a molecular weight of 634.52 g/mol. Its IUPAC name is 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

Molecular Properties

• Compound Name: 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
• PubChem CID: 134378247
• Molecular Formula: C30H36BrNO9
• Molecular Weight: 634.52 g/mol
• Exact Mass: 633.16
• IUPAC Name: 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NCCC(O)c2cc(OC)c(OC)c(OC)c2Br)c1O
• InChI: InChI=1S/C30H36BrNO9/c1-35-21-11-10-18(9-8-17-14-22(36-2)28(39-5)23(15-17)37-3)26(27(21)34)32-13-12-20(33)19-16-24(38-4)29(40-6)30(41-7)25(19)31/h8-11,14-16,20,32-34H,12-13H2,1-7H3/b9-8-
• InChIKey: YQILBOZESKJLPC-HJWRWDBZSA-N
• XLogP: 5.92
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The IUPAC name of 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (CID 134378247) is 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

What is the SMILES notation for 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The canonical SMILES for 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NCCC(O)c2cc(OC)c(OC)c(OC)c2Br)c1O.

What is the InChIKey of 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The InChIKey is YQILBOZESKJLPC-HJWRWDBZSA-N. The full InChI is InChI=1S/C30H36BrNO9/c1-35-21-11-10-18(9-8-17-14-22(36-2)28(39-5)23(15-17)37-3)26(27(21)34)32-13-12-20(33)19-16-24(38-4)29(40-6)30(41-7)25(19)31/h8-11,14-16,20,32-34H,12-13H2,1-7H3/b9-8-.

What are the key properties of 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol has a molecular weight of 634.52 g/mol, XLogP of 5.92, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is sourced from PubChem (CID 134378247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).